ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate

C34H46N2O4SSi — CID 10769998

IUPACethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate
SMILESCCOC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=S)[C@H](COC)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H46N2O4SSi/c1-8-39-32(37)30(25-40-42(6,7)33(2,3)4)35-31(41)29(24-38-5)36-34(26-18-12-9-13-19-26,27-20-14-10-15-21-27)28-22-16-11-17-23-28/h9-23,29-30,36H,8,24-25H2,1-7H3,(H,35,41)/t29-,30-/m0/s1
InChIKeyFSCIRHXDGMECNP-KYJUHHDHSA-N
MW606.91 g/mol
LogP6.45
Rot. Bonds14

About ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate

ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate (PubChem CID 10769998) has the molecular formula C34H46N2O4SSi and a molecular weight of 606.91 g/mol. Its IUPAC name is ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate
PubChem CID10769998
Molecular FormulaC34H46N2O4SSi
Molecular Weight606.91 g/mol
Exact Mass606.29
IUPAC Nameethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate
SMILESCCOC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=S)[C@H](COC)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H46N2O4SSi/c1-8-39-32(37)30(25-40-42(6,7)33(2,3)4)35-31(41)29(24-38-5)36-34(26-18-12-9-13-19-26,27-20-14-10-15-21-27)28-22-16-11-17-23-28/h9-23,29-30,36H,8,24-25H2,1-7H3,(H,35,41)/t29-,30-/m0/s1
InChIKeyFSCIRHXDGMECNP-KYJUHHDHSA-N
XLogP6.45
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.91
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate with MolForge

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Related Compounds

diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
ethyl 3-phenoxy-2-(tritylamino)propanoate
CID 22961284
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
CID 70941521
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid
CID 67434977
[1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]carbamic acid
CID 18672180
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
CID 68992813
ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate
CID 10498054
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
(E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one
CID 10651671

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate (CID 10769998) is ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate is CCOC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=S)[C@H](COC)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate?
The InChIKey is FSCIRHXDGMECNP-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H46N2O4SSi/c1-8-39-32(37)30(25-40-42(6,7)33(2,3)4)35-31(41)29(24-38-5)36-34(26-18-12-9-13-19-26,27-20-14-10-15-21-27)28-22-16-11-17-23-28/h9-23,29-30,36H,8,24-25H2,1-7H3,(H,35,41)/t29-,30-/m0/s1.
What are the key properties of ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate?
ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate has a molecular weight of 606.91 g/mol, XLogP of 6.45, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate is sourced from PubChem (CID 10769998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).